2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid

C20H34O3 — CID 14830297

IUPAC2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CC(=O)O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O3/c1-17(2)9-6-10-19(4)14(17)8-12-20(5)15(19)7-11-18(3,23-20)13-16(21)22/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15+,18+,19-,20+/m0/s1
InChIKeyFTDJSNVEZHDIAG-WTNXQADQSA-N
MW322.49 g/mol
LogP5.03
Rot. Bonds2

About 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid

2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid (PubChem CID 14830297) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
PubChem CID14830297
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CC(=O)O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O3/c1-17(2)9-6-10-19(4)14(17)8-12-20(5)15(19)7-11-18(3,23-20)13-16(21)22/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15+,18+,19-,20+/m0/s1
InChIKeyFTDJSNVEZHDIAG-WTNXQADQSA-N
XLogP5.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid (CID 14830297) is 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid is CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(CC(=O)O)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
The InChIKey is FTDJSNVEZHDIAG-WTNXQADQSA-N. The full InChI is InChI=1S/C20H34O3/c1-17(2)9-6-10-19(4)14(17)8-12-20(5)15(19)7-11-18(3,23-20)13-16(21)22/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15+,18+,19-,20+/m0/s1.
What are the key properties of 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid?
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid has a molecular weight of 322.49 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid is sourced from PubChem (CID 14830297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).